U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaBi2(BrO)2 by Materials Project
Abstract
BaBrBi2O2Br crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaBr sheets oriented in the (0, 0, 1) direction and two Bi2O2Br sheets oriented in the (0, 0, 1) direction. In each BaBr sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Ba–Br bond lengths are 3.27 Å. Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In each Bi2O2Br sheet, there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.38 Å. All Bi–Br bond lengths are 3.28 Å. In the second Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.38 Å. O2- is bonded to four Bi2+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four equivalent Bi2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227974
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; BaBi2(BrO)2; Ba-Bi-Br-O
- OSTI Identifier:
- 1748617
- DOI:
- https://doi.org/10.17188/1748617
Citation Formats
The Materials Project. Materials Data on BaBi2(BrO)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1748617.
The Materials Project. Materials Data on BaBi2(BrO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1748617
The Materials Project. 2020.
"Materials Data on BaBi2(BrO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1748617. https://www.osti.gov/servlets/purl/1748617. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1748617,
title = {Materials Data on BaBi2(BrO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaBrBi2O2Br crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaBr sheets oriented in the (0, 0, 1) direction and two Bi2O2Br sheets oriented in the (0, 0, 1) direction. In each BaBr sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Ba–Br bond lengths are 3.27 Å. Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In each Bi2O2Br sheet, there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.38 Å. All Bi–Br bond lengths are 3.28 Å. In the second Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.38 Å. O2- is bonded to four Bi2+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four equivalent Bi2+ atoms.},
doi = {10.17188/1748617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}